vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 09:11:17 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.214 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.265 0.397 0.275- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.135 0.456 0.225- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.650 0.640 0.489- 53 1.10 52 1.10 13 1.86 12 1.86 5 0.555 0.582 0.502- 56 1.09 55 1.09 57 1.11 12 1.85 6 0.597 0.776 0.489- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.268 0.490 0.282- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.167 0.535 0.242- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.359 0.540 0.358- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.446 0.474 0.352- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.373 0.422 0.482- 46 1.49 47 1.49 26 1.73 25 1.75 12 0.610 0.576 0.445- 22 1.65 21 1.65 5 1.85 4 1.86 13 0.645 0.726 0.444- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.638 0.422 0.438- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.573 0.321 0.367- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.567 0.366 0.562- 68 1.49 67 1.49 29 1.75 28 1.76 17 0.280 0.522 0.183- 33 0.98 7 1.66 18 0.307 0.511 0.353- 7 1.65 9 1.65 19 0.191 0.562 0.148- 40 0.97 8 1.67 20 0.132 0.596 0.271- 41 0.97 8 1.67 21 0.603 0.584 0.336- 54 0.98 12 1.65 22 0.629 0.500 0.466- 14 1.64 12 1.65 23 0.640 0.715 0.333- 61 0.97 13 1.68 24 0.692 0.768 0.459- 62 0.97 13 1.67 25 0.392 0.475 0.399- 10 1.74 9 1.75 11 1.75 26 0.344 0.460 0.568- 48 1.02 49 1.02 11 1.73 27 0.461 0.557 0.348- 50 1.02 51 1.02 10 1.73 28 0.592 0.370 0.456- 14 1.74 15 1.76 16 1.76 29 0.604 0.386 0.649- 70 0.99 69 0.99 16 1.75 30 0.607 0.258 0.329- 71 1.03 72 1.03 15 1.72 31 0.202 0.499 0.382- 1 1.10 32 0.222 0.578 0.347- 1 1.10 33 0.255 0.543 0.153- 17 0.98 34 0.260 0.373 0.341- 2 1.10 35 0.297 0.377 0.248- 2 1.10 36 0.239 0.380 0.230- 2 1.10 37 0.109 0.462 0.175- 3 1.10 38 0.120 0.438 0.287- 3 1.10 39 0.158 0.416 0.201- 3 1.10 40 0.172 0.585 0.105- 19 0.97 41 0.103 0.583 0.296- 20 0.97 42 0.375 0.559 0.268- 9 1.48 43 0.358 0.598 0.419- 9 1.49 44 0.472 0.426 0.408- 10 1.50 45 0.449 0.451 0.257- 10 1.49 46 0.342 0.372 0.443- 11 1.49 47 0.413 0.388 0.521- 11 1.49 48 0.312 0.477 0.557- 26 1.02 49 0.360 0.491 0.612- 26 1.02 50 0.490 0.567 0.315- 27 1.02 51 0.463 0.579 0.409- 27 1.02 52 0.644 0.641 0.562- 4 1.10 53 0.684 0.623 0.477- 4 1.10 54 0.616 0.625 0.311- 21 0.98 55 0.556 0.576 0.575- 5 1.09 56 0.538 0.539 0.473- 5 1.09 57 0.538 0.629 0.485- 5 1.11 58 0.596 0.826 0.459- 6 1.10 59 0.599 0.782 0.562- 6 1.10 60 0.565 0.752 0.474- 6 1.10 61 0.648 0.752 0.295- 23 0.97 62 0.692 0.802 0.504- 24 0.97 63 0.649 0.417 0.341- 14 1.50 64 0.677 0.402 0.493- 14 1.49 65 0.531 0.289 0.400- 15 1.49 66 0.564 0.364 0.288- 15 1.49 67 0.530 0.416 0.570- 16 1.49 68 0.550 0.297 0.574- 16 1.49 69 0.609 0.434 0.664- 29 0.99 70 0.629 0.357 0.662- 29 0.99 71 0.632 0.269 0.285- 30 1.03 72 0.617 0.219 0.370- 30 1.03 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.213640840 0.527212930 0.323093360 0.265479350 0.396679080 0.275108520 0.135427330 0.455755910 0.224758820 0.649602390 0.639776520 0.488956760 0.555425430 0.581658140 0.502128990 0.596877870 0.775902540 0.488806860 0.267506290 0.489930210 0.281794920 0.166972380 0.535445500 0.242410370 0.358565450 0.539614150 0.357755360 0.445535910 0.473576860 0.352043310 0.373035120 0.421838270 0.482397450 0.609894110 0.576233600 0.444947550 0.644887190 0.726065850 0.443752230 0.637785860 0.422126640 0.437897570 0.572562790 0.320844160 0.367012780 0.567158920 0.366321710 0.561650170 0.279971070 0.521702510 0.183004810 0.306877630 0.511071730 0.352885730 0.191191180 0.561903090 0.148215180 0.131535630 0.596055280 0.270586680 0.602553500 0.584392150 0.336368270 0.628540120 0.500377600 0.465754580 0.640100500 0.714763150 0.333448950 0.692275750 0.768252480 0.458809360 0.392489840 0.475471820 0.398533400 0.343987780 0.459792770 0.568048170 0.461484260 0.556908980 0.348383730 0.592225700 0.370313180 0.455638410 0.603609460 0.385872030 0.649286920 0.606823350 0.258127370 0.328978700 0.202089320 0.498738780 0.381669830 0.221692630 0.578022280 0.347046470 0.254882470 0.543197680 0.152756720 0.260207940 0.373424650 0.340726730 0.297168030 0.377482060 0.248315890 0.238715400 0.379957780 0.230214960 0.108933250 0.462289940 0.174793390 0.119807710 0.438372490 0.287030270 0.157589230 0.415612810 0.201244880 0.172452240 0.584873190 0.105194220 0.103146290 0.583356530 0.296341500 0.374835040 0.559362040 0.268254020 0.357880280 0.598126710 0.419413040 0.472205220 0.426281210 0.407829580 0.448575790 0.451227530 0.257222650 0.341607620 0.372347540 0.442643050 0.412835820 0.387952090 0.521299110 0.312451980 0.476521090 0.556695730 0.359895320 0.490778160 0.611692190 0.490271340 0.566581670 0.315160100 0.463110280 0.579461390 0.409332580 0.643977340 0.640746340 0.561725310 0.683968360 0.622552800 0.477252320 0.616053690 0.624606910 0.310704650 0.555585250 0.575797830 0.574587340 0.537764030 0.539304880 0.472659650 0.537766200 0.628555690 0.484745280 0.595970710 0.826369660 0.459367570 0.598862570 0.781621870 0.561793690 0.564707170 0.751867910 0.473762310 0.648026200 0.751842230 0.294909410 0.692471500 0.802452350 0.504423780 0.648978170 0.417316490 0.340966940 0.676978990 0.401836330 0.492713280 0.530768600 0.289084280 0.400462420 0.564390230 0.363892220 0.287841700 0.530017840 0.415645590 0.569720540 0.550398020 0.296980250 0.573813340 0.608775440 0.433584140 0.663987440 0.629308870 0.356712110 0.662215450 0.631894630 0.269095630 0.284832400 0.616637800 0.219483560 0.369988510 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 37 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.21364084 0.52721293 0.32309336 0.26547935 0.39667908 0.27510852 0.13542733 0.45575591 0.22475882 0.64960239 0.63977652 0.48895676 0.55542543 0.58165814 0.50212899 0.59687787 0.77590254 0.48880686 0.26750629 0.48993021 0.28179492 0.16697238 0.53544550 0.24241037 0.35856545 0.53961415 0.35775536 0.44553591 0.47357686 0.35204331 0.37303512 0.42183827 0.48239745 0.60989411 0.57623360 0.44494755 0.64488719 0.72606585 0.44375223 0.63778586 0.42212664 0.43789757 0.57256279 0.32084416 0.36701278 0.56715892 0.36632171 0.56165017 0.27997107 0.52170251 0.18300481 0.30687763 0.51107173 0.35288573 0.19119118 0.56190309 0.14821518 0.13153563 0.59605528 0.27058668 0.60255350 0.58439215 0.33636827 0.62854012 0.50037760 0.46575458 0.64010050 0.71476315 0.33344895 0.69227575 0.76825248 0.45880936 0.39248984 0.47547182 0.39853340 0.34398778 0.45979277 0.56804817 0.46148426 0.55690898 0.34838373 0.59222570 0.37031318 0.45563841 0.60360946 0.38587203 0.64928692 0.60682335 0.25812737 0.32897870 0.20208932 0.49873878 0.38166983 0.22169263 0.57802228 0.34704647 0.25488247 0.54319768 0.15275672 0.26020794 0.37342465 0.34072673 0.29716803 0.37748206 0.24831589 0.23871540 0.37995778 0.23021496 0.10893325 0.46228994 0.17479339 0.11980771 0.43837249 0.28703027 0.15758923 0.41561281 0.20124488 0.17245224 0.58487319 0.10519422 0.10314629 0.58335653 0.29634150 0.37483504 0.55936204 0.26825402 0.35788028 0.59812671 0.41941304 0.47220522 0.42628121 0.40782958 0.44857579 0.45122753 0.25722265 0.34160762 0.37234754 0.44264305 0.41283582 0.38795209 0.52129911 0.31245198 0.47652109 0.55669573 0.35989532 0.49077816 0.61169219 0.49027134 0.56658167 0.31516010 0.46311028 0.57946139 0.40933258 0.64397734 0.64074634 0.56172531 0.68396836 0.62255280 0.47725232 0.61605369 0.62460691 0.31070465 0.55558525 0.57579783 0.57458734 0.53776403 0.53930488 0.47265965 0.53776620 0.62855569 0.48474528 0.59597071 0.82636966 0.45936757 0.59886257 0.78162187 0.56179369 0.56470717 0.75186791 0.47376231 0.64802620 0.75184223 0.29490941 0.69247150 0.80245235 0.50442378 0.64897817 0.41731649 0.34096694 0.67697899 0.40183633 0.49271328 0.53076860 0.28908428 0.40046242 0.56439023 0.36389222 0.28784170 0.53001784 0.41564559 0.56972054 0.55039802 0.29698025 0.57381334 0.60877544 0.43358414 0.66398744 0.62930887 0.35671211 0.66221545 0.63189463 0.26909563 0.28483240 0.61663780 0.21948356 0.36998851 position of ions in cartesian coordinates (Angst): 6.40922520 10.54425860 4.84640040 7.96438050 7.93358160 4.12662780 4.06281990 9.11511820 3.37138230 19.48807170 12.79553040 7.33435140 16.66276290 11.63316280 7.53193485 17.90633610 15.51805080 7.33210290 8.02518870 9.79860420 4.22692380 5.00917140 10.70891000 3.63615555 10.75696350 10.79228300 5.36633040 13.36607730 9.47153720 5.28064965 11.19105360 8.43676540 7.23596175 18.29682330 11.52467200 6.67421325 19.34661570 14.52131700 6.65628345 19.13357580 8.44253280 6.56846355 17.17688370 6.41688320 5.50519170 17.01476760 7.32643420 8.42475255 8.39913210 10.43405020 2.74507215 9.20632890 10.22143460 5.29328595 5.73573540 11.23806180 2.22322770 3.94606890 11.92110560 4.05880020 18.07660500 11.68784300 5.04552405 18.85620360 10.00755200 6.98631870 19.20301500 14.29526300 5.00173425 20.76827250 15.36504960 6.88214040 11.77469520 9.50943640 5.97800100 10.31963340 9.19585540 8.52072255 13.84452780 11.13817960 5.22575595 17.76677100 7.40626360 6.83457615 18.10828380 7.71744060 9.73930380 18.20470050 5.16254740 4.93468050 6.06267960 9.97477560 5.72504745 6.65077890 11.56044560 5.20569705 7.64647410 10.86395360 2.29135080 7.80623820 7.46849300 5.11090095 8.91504090 7.54964120 3.72473835 7.16146200 7.59915560 3.45322440 3.26799750 9.24579880 2.62190085 3.59423130 8.76744980 4.30545405 4.72767690 8.31225620 3.01867320 5.17356720 11.69746380 1.57791330 3.09438870 11.66713060 4.44512250 11.24505120 11.18724080 4.02381030 10.73640840 11.96253420 6.29119560 14.16615660 8.52562420 6.11744370 13.45727370 9.02455060 3.85833975 10.24822860 7.44695080 6.63964575 12.38507460 7.75904180 7.81948665 9.37355940 9.53042180 8.35043595 10.79685960 9.81556320 9.17538285 14.70814020 11.33163340 4.72740150 13.89330840 11.58922780 6.13998870 19.31932020 12.81492680 8.42587965 20.51905080 12.45105600 7.15878480 18.48161070 12.49213820 4.66056975 16.66755750 11.51595660 8.61881010 16.13292090 10.78609760 7.08989475 16.13298600 12.57111380 7.27117920 17.87912130 16.52739320 6.89051355 17.96587710 15.63243740 8.42690535 16.94121510 15.03735820 7.10643465 19.44078600 15.03684460 4.42364115 20.77414500 16.04904700 7.56635670 19.46934510 8.34632980 5.11450410 20.30936970 8.03672660 7.39069920 15.92305800 5.78168560 6.00693630 16.93170690 7.27784440 4.31762550 15.90053520 8.31291180 8.54580810 16.51194060 5.93960500 8.60720010 18.26326320 8.67168280 9.95981160 18.87926610 7.13424220 9.93323175 18.95683890 5.38191260 4.27248600 18.49913400 4.38967120 5.54982765 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2383 Maximum index for augmentation-charges 1422 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1449957E+04 (-0.4422470E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20119.64234705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06703926 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02719570 eigenvalues EBANDS = -1104.68757510 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.95699094 eV energy without entropy = 1449.92979523 energy(sigma->0) = 1449.94792570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1218564E+04 (-0.1141656E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20119.64234705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06703926 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06154721 eigenvalues EBANDS = -2323.28617570 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.39274184 eV energy without entropy = 231.33119463 energy(sigma->0) = 231.37222610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5932044E+03 (-0.5899942E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20119.64234705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06703926 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02014021 eigenvalues EBANDS = -2916.44912464 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.81161410 eV energy without entropy = -361.83175431 energy(sigma->0) = -361.81832751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7147934E+02 (-0.7122928E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20119.64234705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06703926 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03697641 eigenvalues EBANDS = -2987.94529876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.29095202 eV energy without entropy = -433.32792843 energy(sigma->0) = -433.30327749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1651406E+01 (-0.1648538E+01) number of electron 184.0000116 magnetization augmentation part 8.2871830 magnetization Broyden mixing: rms(total) = 0.42681E+01 rms(broyden)= 0.42657E+01 rms(prec ) = 0.44282E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20119.64234705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06703926 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03765375 eigenvalues EBANDS = -2989.59738166 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.94235758 eV energy without entropy = -434.98001133 energy(sigma->0) = -434.95490883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4605885E+02 (-0.1480669E+02) number of electron 184.0000100 magnetization augmentation part 6.3932261 magnetization Broyden mixing: rms(total) = 0.20858E+01 rms(broyden)= 0.20850E+01 rms(prec ) = 0.21241E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1517 1.1517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20548.61675875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.39481624 PAW double counting = 10135.11372979 -9989.63120603 entropy T*S EENTRO = 0.04231225 eigenvalues EBANDS = -2534.77083626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.88351121 eV energy without entropy = -388.92582346 energy(sigma->0) = -388.89761530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3472495E+01 (-0.1346508E+01) number of electron 184.0000100 magnetization augmentation part 6.0997021 magnetization Broyden mixing: rms(total) = 0.10412E+01 rms(broyden)= 0.10409E+01 rms(prec ) = 0.10663E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2863 1.2863 1.2863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20691.82310462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.62199902 PAW double counting = 15055.98031105 -14911.22638662 entropy T*S EENTRO = 0.02684614 eigenvalues EBANDS = -2395.57511238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.41101587 eV energy without entropy = -385.43786202 energy(sigma->0) = -385.41996459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1442490E+01 (-0.2409589E+00) number of electron 184.0000101 magnetization augmentation part 6.1945664 magnetization Broyden mixing: rms(total) = 0.43664E+00 rms(broyden)= 0.43658E+00 rms(prec ) = 0.45579E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 2.2608 1.0721 1.0721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20765.00691783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.59290345 PAW double counting = 17273.38100630 -17128.84010060 entropy T*S EENTRO = 0.02688549 eigenvalues EBANDS = -2324.70673438 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.96852603 eV energy without entropy = -383.99541152 energy(sigma->0) = -383.97748786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5658219E+00 (-0.1143966E+00) number of electron 184.0000100 magnetization augmentation part 6.1692345 magnetization Broyden mixing: rms(total) = 0.12661E+00 rms(broyden)= 0.12647E+00 rms(prec ) = 0.14651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3287 2.2890 1.1168 0.9545 0.9545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20847.77252085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.72058755 PAW double counting = 18955.93984907 -18811.70238447 entropy T*S EENTRO = 0.03069002 eigenvalues EBANDS = -2245.20335694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40270409 eV energy without entropy = -383.43339411 energy(sigma->0) = -383.41293410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5710960E-01 (-0.4541886E-01) number of electron 184.0000100 magnetization augmentation part 6.1586222 magnetization Broyden mixing: rms(total) = 0.97085E-01 rms(broyden)= 0.96897E-01 rms(prec ) = 0.11365E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1992 2.3097 1.1466 0.9541 0.7927 0.7927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20866.67752969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22496528 PAW double counting = 19036.38072913 -18892.11430437 entropy T*S EENTRO = 0.03689584 eigenvalues EBANDS = -2226.78078224 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34559450 eV energy without entropy = -383.38249034 energy(sigma->0) = -383.35789311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3995370E-01 (-0.7964466E-02) number of electron 184.0000100 magnetization augmentation part 6.1553904 magnetization Broyden mixing: rms(total) = 0.76651E-01 rms(broyden)= 0.76541E-01 rms(prec ) = 0.92916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1969 2.2500 1.1074 1.1074 1.3211 0.9218 0.4734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20875.91191739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.43159741 PAW double counting = 19060.59230805 -18916.30161258 entropy T*S EENTRO = 0.05100666 eigenvalues EBANDS = -2217.75145448 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30564079 eV energy without entropy = -383.35664745 energy(sigma->0) = -383.32264301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.9651081E-02 (-0.7497738E-02) number of electron 184.0000100 magnetization augmentation part 6.1564993 magnetization Broyden mixing: rms(total) = 0.12003E+00 rms(broyden)= 0.11970E+00 rms(prec ) = 0.13520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1278 2.0088 2.0088 1.0762 1.0762 0.6947 0.6947 0.3351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20891.13117011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.66063118 PAW double counting = 19040.90417015 -18896.55707380 entropy T*S EENTRO = 0.05348491 eigenvalues EBANDS = -2202.81046359 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29598971 eV energy without entropy = -383.34947462 energy(sigma->0) = -383.31381802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1971112E-01 (-0.2354646E-01) number of electron 184.0000101 magnetization augmentation part 6.1569123 magnetization Broyden mixing: rms(total) = 0.72564E-01 rms(broyden)= 0.72157E-01 rms(prec ) = 0.85370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0845 2.1613 2.1613 1.0839 1.0839 0.7751 0.7751 0.3179 0.3179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20900.81821259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81952506 PAW double counting = 19029.64890061 -18885.27538767 entropy T*S EENTRO = 0.05568270 eigenvalues EBANDS = -2193.29121823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27627859 eV energy without entropy = -383.33196129 energy(sigma->0) = -383.29483949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1248703E-01 (-0.1417214E-02) number of electron 184.0000100 magnetization augmentation part 6.1531854 magnetization Broyden mixing: rms(total) = 0.38539E-01 rms(broyden)= 0.38505E-01 rms(prec ) = 0.50048E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1659 2.5815 2.5815 1.0546 1.0546 0.9560 0.9560 0.5574 0.3759 0.3759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20909.44747827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96622968 PAW double counting = 19025.41249782 -18881.02169427 entropy T*S EENTRO = 0.05095238 eigenvalues EBANDS = -2184.80873043 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26379156 eV energy without entropy = -383.31474394 energy(sigma->0) = -383.28077569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.3874850E-02 (-0.2095844E-02) number of electron 184.0000100 magnetization augmentation part 6.1489884 magnetization Broyden mixing: rms(total) = 0.39818E-01 rms(broyden)= 0.39651E-01 rms(prec ) = 0.47413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1594 2.7004 2.7004 1.1423 1.1423 0.9765 0.9009 0.9009 0.3915 0.3915 0.3475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20928.52375305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26471576 PAW double counting = 19015.19342079 -18870.77230335 entropy T*S EENTRO = 0.04899621 eigenvalues EBANDS = -2166.05542461 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25991671 eV energy without entropy = -383.30891292 energy(sigma->0) = -383.27624878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2885861E-02 (-0.1335412E-02) number of electron 184.0000100 magnetization augmentation part 6.1490750 magnetization Broyden mixing: rms(total) = 0.24585E-01 rms(broyden)= 0.24548E-01 rms(prec ) = 0.30385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1649 3.2045 2.5298 1.1546 1.1546 0.9307 0.9307 0.8773 0.8773 0.4081 0.4081 0.3379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20934.89658738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32091111 PAW double counting = 18999.81968250 -18855.38991786 entropy T*S EENTRO = 0.04937480 eigenvalues EBANDS = -2159.75069729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26280257 eV energy without entropy = -383.31217738 energy(sigma->0) = -383.27926084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6367254E-02 (-0.3290597E-03) number of electron 184.0000100 magnetization augmentation part 6.1486036 magnetization Broyden mixing: rms(total) = 0.11460E-01 rms(broyden)= 0.11399E-01 rms(prec ) = 0.16553E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2244 3.6342 2.5029 1.3723 1.3723 0.8845 0.8845 0.9778 0.9778 0.9358 0.4060 0.4060 0.3393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20942.30275131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38625382 PAW double counting = 18986.07570499 -18841.63814618 entropy T*S EENTRO = 0.04981490 eigenvalues EBANDS = -2152.42447757 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26916983 eV energy without entropy = -383.31898472 energy(sigma->0) = -383.28577479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1156852E-01 (-0.2837780E-03) number of electron 184.0000100 magnetization augmentation part 6.1486110 magnetization Broyden mixing: rms(total) = 0.12542E-01 rms(broyden)= 0.12506E-01 rms(prec ) = 0.15415E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3024 4.2625 2.4820 2.0764 1.2319 1.1280 1.1280 0.9845 0.9845 0.7518 0.7518 0.4055 0.4055 0.3394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20950.63988534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44255872 PAW double counting = 18974.81874527 -18830.37763943 entropy T*S EENTRO = 0.05055815 eigenvalues EBANDS = -2144.15950725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28073834 eV energy without entropy = -383.33129650 energy(sigma->0) = -383.29759106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9519546E-02 (-0.2257734E-03) number of electron 184.0000100 magnetization augmentation part 6.1478988 magnetization Broyden mixing: rms(total) = 0.90192E-02 rms(broyden)= 0.89819E-02 rms(prec ) = 0.10652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3595 5.2390 2.4447 2.4447 1.0903 1.0903 0.8958 0.8958 0.9538 0.9538 0.9380 0.9380 0.4049 0.4049 0.3391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20956.15516730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47079831 PAW double counting = 18971.67871893 -18827.23722152 entropy T*S EENTRO = 0.04972893 eigenvalues EBANDS = -2138.68154678 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29025789 eV energy without entropy = -383.33998682 energy(sigma->0) = -383.30683420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4673802E-02 (-0.8287693E-04) number of electron 184.0000100 magnetization augmentation part 6.1483233 magnetization Broyden mixing: rms(total) = 0.61744E-02 rms(broyden)= 0.61586E-02 rms(prec ) = 0.73038E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3948 5.6241 2.5570 2.5570 1.3187 1.3187 1.0575 1.0126 1.0126 0.8909 0.8909 0.7669 0.7669 0.4050 0.4050 0.3391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20958.53743232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47807967 PAW double counting = 18970.99795540 -18826.55466174 entropy T*S EENTRO = 0.05019161 eigenvalues EBANDS = -2136.31349584 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29493169 eV energy without entropy = -383.34512330 energy(sigma->0) = -383.31166223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6570031E-02 (-0.3599556E-04) number of electron 184.0000100 magnetization augmentation part 6.1480249 magnetization Broyden mixing: rms(total) = 0.31296E-02 rms(broyden)= 0.31240E-02 rms(prec ) = 0.39205E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4836 6.5662 3.1071 2.3466 1.9803 1.2498 1.2498 0.8946 0.8946 0.9667 0.9667 0.7923 0.7923 0.7815 0.4050 0.4050 0.3391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20959.92526305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47523076 PAW double counting = 18976.49079821 -18832.04819497 entropy T*S EENTRO = 0.05001886 eigenvalues EBANDS = -2134.92852307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30150172 eV energy without entropy = -383.35152058 energy(sigma->0) = -383.31817468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5642520E-02 (-0.3563618E-04) number of electron 184.0000100 magnetization augmentation part 6.1477020 magnetization Broyden mixing: rms(total) = 0.23106E-02 rms(broyden)= 0.23000E-02 rms(prec ) = 0.27507E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4978 7.0276 3.2877 2.3053 1.9313 1.2933 1.2933 1.0690 1.0690 0.8814 0.8814 0.8892 0.8892 0.7482 0.7482 0.4050 0.4050 0.3391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20960.94786186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46761412 PAW double counting = 18980.82248743 -18836.37925678 entropy T*S EENTRO = 0.04980018 eigenvalues EBANDS = -2133.90435886 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30714424 eV energy without entropy = -383.35694442 energy(sigma->0) = -383.32374430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1636527E-02 (-0.5672916E-05) number of electron 184.0000100 magnetization augmentation part 6.1478649 magnetization Broyden mixing: rms(total) = 0.21240E-02 rms(broyden)= 0.21216E-02 rms(prec ) = 0.24712E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5274 7.3766 3.5228 2.2814 1.8224 1.8224 1.4381 1.0767 1.0767 0.9767 0.9767 0.8583 0.8583 0.7557 0.7557 0.7452 0.4050 0.4050 0.3391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20961.16932613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46425073 PAW double counting = 18980.39657081 -18835.95279964 entropy T*S EENTRO = 0.04981035 eigenvalues EBANDS = -2133.68171843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30878077 eV energy without entropy = -383.35859112 energy(sigma->0) = -383.32538422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.2096110E-02 (-0.9524718E-05) number of electron 184.0000100 magnetization augmentation part 6.1478880 magnetization Broyden mixing: rms(total) = 0.13945E-02 rms(broyden)= 0.13923E-02 rms(prec ) = 0.16282E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5930 7.8189 4.2408 2.5145 2.5145 1.4277 1.4277 1.1084 1.1084 1.0153 1.0153 0.8830 0.8830 0.8560 0.8560 0.7241 0.7241 0.4050 0.4050 0.3391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20961.32645674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46043956 PAW double counting = 18980.87873311 -18836.43490026 entropy T*S EENTRO = 0.04982680 eigenvalues EBANDS = -2133.52295089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31087688 eV energy without entropy = -383.36070368 energy(sigma->0) = -383.32748581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1039197E-02 (-0.6194796E-05) number of electron 184.0000100 magnetization augmentation part 6.1478679 magnetization Broyden mixing: rms(total) = 0.83419E-03 rms(broyden)= 0.82801E-03 rms(prec ) = 0.95846E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5959 7.9415 4.4299 2.5754 2.5754 1.5191 1.5191 1.1313 1.1313 1.0373 1.0373 0.8736 0.8736 0.3391 0.4050 0.4050 0.9832 0.8548 0.8548 0.7160 0.7160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20961.41513667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45886275 PAW double counting = 18981.74159158 -18837.29772775 entropy T*S EENTRO = 0.04991190 eigenvalues EBANDS = -2133.43384943 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31191608 eV energy without entropy = -383.36182798 energy(sigma->0) = -383.32855338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3456538E-03 (-0.1186363E-05) number of electron 184.0000100 magnetization augmentation part 6.1477981 magnetization Broyden mixing: rms(total) = 0.55096E-03 rms(broyden)= 0.55075E-03 rms(prec ) = 0.64244E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6139 8.1397 4.9064 2.6357 2.6357 1.5518 1.5518 1.1589 1.1589 1.0454 1.0454 1.0933 0.8937 0.8937 0.4050 0.4050 0.3391 0.8876 0.8876 0.8198 0.7191 0.7191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20961.43451369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45845352 PAW double counting = 18981.12260652 -18836.67881843 entropy T*S EENTRO = 0.04990413 eigenvalues EBANDS = -2133.41432531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31226173 eV energy without entropy = -383.36216586 energy(sigma->0) = -383.32889644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2158934E-03 (-0.6885036E-06) number of electron 184.0000100 magnetization augmentation part 6.1477982 magnetization Broyden mixing: rms(total) = 0.35620E-03 rms(broyden)= 0.35499E-03 rms(prec ) = 0.41703E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6352 8.2768 5.1449 2.7178 2.5944 1.6933 1.6933 1.2300 1.2300 1.3290 1.0667 1.0667 0.8875 0.8875 0.9487 0.9487 0.4050 0.4050 0.3391 0.8388 0.8388 0.7163 0.7163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20961.45394813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45815687 PAW double counting = 18980.71516106 -18836.27139019 entropy T*S EENTRO = 0.04989400 eigenvalues EBANDS = -2133.39478277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31247762 eV energy without entropy = -383.36237163 energy(sigma->0) = -383.32910896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1373604E-03 (-0.4294999E-06) number of electron 184.0000100 magnetization augmentation part 6.1477942 magnetization Broyden mixing: rms(total) = 0.32609E-03 rms(broyden)= 0.32524E-03 rms(prec ) = 0.37998E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6727 8.5322 5.5985 3.0257 2.5029 1.7837 1.6854 1.6854 1.2537 1.2537 0.8840 0.8840 0.9915 0.9915 1.1184 1.1184 0.4050 0.4050 0.3391 0.8604 0.8604 0.8648 0.7142 0.7142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20961.48207976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45852170 PAW double counting = 18980.52636605 -18836.08264330 entropy T*S EENTRO = 0.04987765 eigenvalues EBANDS = -2133.36708887 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31261498 eV energy without entropy = -383.36249263 energy(sigma->0) = -383.32924087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.9874777E-04 (-0.3508044E-06) number of electron 184.0000100 magnetization augmentation part 6.1478049 magnetization Broyden mixing: rms(total) = 0.14143E-03 rms(broyden)= 0.14094E-03 rms(prec ) = 0.16984E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6992 8.5854 5.9281 3.4752 2.4898 2.4254 1.5435 1.5435 1.2493 1.2493 0.3391 0.4050 0.4050 1.2018 0.8846 0.8846 0.9941 0.9941 1.0175 1.0175 0.9815 0.8684 0.8684 0.7147 0.7147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20961.49748545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45842492 PAW double counting = 18980.32181262 -18835.87808565 entropy T*S EENTRO = 0.04989009 eigenvalues EBANDS = -2133.35170179 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31271373 eV energy without entropy = -383.36260382 energy(sigma->0) = -383.32934376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4650686E-04 (-0.1889169E-06) number of electron 184.0000100 magnetization augmentation part 6.1478191 magnetization Broyden mixing: rms(total) = 0.14512E-03 rms(broyden)= 0.14466E-03 rms(prec ) = 0.16769E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7423 8.6687 6.2758 3.8178 2.5405 2.5405 1.8009 1.8009 1.3313 1.3313 1.2523 1.2523 1.0082 1.0082 0.8836 0.8836 0.4050 0.4050 0.3391 1.0474 0.9286 0.9286 0.8398 0.8398 0.7143 0.7143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20961.50238414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45834041 PAW double counting = 18980.16909070 -18835.72533533 entropy T*S EENTRO = 0.04989983 eigenvalues EBANDS = -2133.34680325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31276024 eV energy without entropy = -383.36266007 energy(sigma->0) = -383.32939352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2827538E-04 (-0.1428881E-06) number of electron 184.0000100 magnetization augmentation part 6.1478150 magnetization Broyden mixing: rms(total) = 0.13154E-03 rms(broyden)= 0.13149E-03 rms(prec ) = 0.14273E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7500 8.6890 6.6305 4.1903 2.7527 2.5042 1.8924 1.2673 1.2673 1.4215 1.4215 1.2515 1.2515 0.3391 0.4050 0.4050 0.8840 0.8840 1.0283 1.0283 0.9923 0.9923 0.8681 0.8525 0.8525 0.7146 0.7146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20961.51052720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45836200 PAW double counting = 18980.31370659 -18835.86997594 entropy T*S EENTRO = 0.04989695 eigenvalues EBANDS = -2133.33868245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31278851 eV energy without entropy = -383.36268546 energy(sigma->0) = -383.32942083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8834824E-05 (-0.5424502E-07) number of electron 184.0000100 magnetization augmentation part 6.1478150 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14604.34272594 -Hartree energ DENC = -20961.51625053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45844385 PAW double counting = 18980.40866570 -18835.96494625 entropy T*S EENTRO = 0.04989092 eigenvalues EBANDS = -2133.33303257 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31279735 eV energy without entropy = -383.36268827 energy(sigma->0) = -383.32942766 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.5249 2 -57.3806 3 -57.9331 4 -57.6585 5 -57.5192 6 -58.0536 7 -93.0074 8 -93.4661 9 -93.0115 10 -92.7415 11 -92.7909 12 -93.1278 13 -93.6119 14 -93.1437 15 -92.8408 16 -92.8987 17 -79.3253 18 -79.6714 19 -80.3896 20 -80.2001 21 -79.6021 22 -79.8000 23 -80.5067 24 -80.2949 25 -71.9810 26 -72.2638 27 -72.1374 28 -71.9815 29 -72.1974 30 -72.3604 31 -41.6648 32 -41.5626 33 -43.4014 34 -41.1785 35 -41.1326 36 -41.2439 37 -41.7401 38 -41.7733 39 -41.6999 40 -44.7032 41 -44.6508 42 -39.7018 43 -39.7631 44 -39.7026 45 -39.7427 46 -39.7046 47 -39.8142 48 -42.9377 49 -42.9382 50 -42.8240 51 -42.8342 52 -41.8130 53 -41.7315 54 -43.6467 55 -41.4629 56 -41.4204 57 -41.3868 58 -41.8293 59 -41.8513 60 -41.7927 61 -44.8349 62 -44.7576 63 -39.9209 64 -39.8282 65 -39.8615 66 -39.8544 67 -39.8158 68 -39.9301 69 -43.2193 70 -43.2945 71 -42.9769 72 -42.9523 E-fermi : -5.2241 XC(G=0): -1.0290 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0681 2.00000 2 -24.9617 2.00000 3 -24.5281 2.00000 4 -24.4077 2.00000 5 -24.2117 2.00000 6 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-0.003 8.435 -0.002 0.005 -18.641 0.003 0.003 0.005 0.005 -0.002 8.428 -0.010 0.003 -18.627 total augmentation occupancy for first ion, spin component: 1 7.269 -3.082 0.099 0.201 -0.037 0.015 0.031 -0.006 -3.082 1.335 -0.075 -0.159 0.036 -0.008 -0.018 0.004 0.099 -0.075 1.591 -0.001 -0.005 0.137 -0.003 0.006 0.201 -0.159 -0.001 1.588 0.003 -0.003 0.131 -0.002 -0.037 0.036 -0.005 0.003 1.605 0.006 -0.002 0.125 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4885.39714 4167.33815 5551.59484 638.23428 -468.47360 1281.83130 Hartree 6866.91605 6288.41658 7806.18572 556.63884 -400.48601 1253.53687 E(xc) -724.04721 -724.38824 -724.22961 0.20042 -0.28380 -0.12872 Local -13740.22468-12444.55847-15328.64678 -1191.09530 849.31715 -2540.52455 n-local -66.03973 -62.29352 -63.99839 -0.63727 0.01070 -2.29151 augment 10.86650 10.18805 9.98995 -0.28823 1.40540 0.05209 Kinetic 2746.72366 2743.24753 2724.61520 -2.55225 18.60240 7.93958 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.6455231 -9.2871786 -11.7263417 0.5004797 0.0922532 0.4150608 in kB -1.3610538 -1.6533008 -2.0875199 0.0890952 0.0164229 0.0738890 external PRESSURE = -1.7006248 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 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-.190E+01 0.522E+01 -.405E+01 0.340E-04 -.327E-04 0.883E-04 ----------------------------------------------------------------------------------------------- 0.337E+02 -.545E+02 -.353E+02 0.149E-12 -.512E-12 0.924E-13 -.337E+02 0.545E+02 0.353E+02 0.982E-03 -.523E-03 0.609E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.40923 10.54426 4.84640 0.028357 -0.013657 -0.008753 7.96438 7.93358 4.12663 0.033002 0.005376 0.017845 4.06282 9.11512 3.37138 0.009207 -0.003428 -0.001196 19.48807 12.79553 7.33435 0.002120 0.086269 0.065052 16.66276 11.63316 7.53193 -0.226334 0.354356 -0.301628 17.90634 15.51805 7.33210 0.001252 -0.024717 0.006401 8.02519 9.79860 4.22692 -0.138209 -0.052422 -0.136806 5.00917 10.70891 3.63616 -0.000376 0.001891 0.022664 10.75696 10.79228 5.36633 -0.169332 -0.085483 -0.027575 13.36608 9.47154 5.28065 0.048788 0.070803 0.016788 11.19105 8.43677 7.23596 -0.048657 -0.053251 0.013233 18.29682 11.52467 6.67421 0.081535 -0.130153 0.106024 19.34662 14.52132 6.65628 0.066319 0.050833 0.004242 19.13358 8.44253 6.56846 0.079230 0.075064 0.012713 17.17688 6.41688 5.50519 -0.134754 0.156462 0.124346 17.01477 7.32643 8.42475 0.531057 0.283515 0.488204 8.39913 10.43405 2.74507 0.062298 -0.029200 0.064567 9.20633 10.22143 5.29329 0.135913 0.082030 0.105789 5.73574 11.23806 2.22323 -0.030389 0.029784 -0.049425 3.94607 11.92111 4.05880 -0.044868 0.024037 0.004443 18.07660 11.68784 5.04552 0.004147 -0.009982 -0.119367 18.85620 10.00755 6.98632 0.084163 -0.022495 -0.002292 19.20302 14.29526 5.00173 0.028380 -0.013588 0.025801 20.76827 15.36505 6.88214 -0.047145 -0.013097 -0.077453 11.77470 9.50944 5.97800 -0.039411 0.005439 -0.062428 10.31963 9.19586 8.52072 0.065824 0.072546 0.014867 13.84453 11.13818 5.22576 0.101709 -0.162741 0.304330 17.76677 7.40626 6.83458 -0.065393 -0.025808 0.038990 18.10828 7.71744 9.73930 -1.924296 -0.485047 -1.181587 18.20470 5.16255 4.93468 0.590757 -0.503679 0.023211 6.06268 9.97478 5.72505 -0.011711 -0.004508 0.024110 6.65078 11.56045 5.20570 -0.012019 0.003204 -0.003776 7.64647 10.86395 2.29135 -0.056113 0.012751 -0.023037 7.80624 7.46849 5.11090 -0.006594 0.005113 0.011011 8.91504 7.54964 3.72474 -0.014378 0.006378 0.001825 7.16146 7.59916 3.45322 -0.017294 -0.013627 -0.016252 3.26800 9.24580 2.62190 -0.019387 -0.011200 -0.017635 3.59423 8.76745 4.30545 -0.004992 -0.003452 0.003841 4.72768 8.31226 3.01867 -0.001572 0.007074 -0.002287 5.17357 11.69746 1.57791 0.029548 -0.023999 0.034959 3.09439 11.66713 4.44512 0.005809 -0.006533 -0.003101 11.24505 11.18724 4.02381 -0.055289 0.018161 -0.087727 10.73641 11.96253 6.29120 0.007244 -0.003212 0.014403 14.16616 8.52562 6.11744 0.077071 -0.027886 0.019484 13.45727 9.02455 3.85834 -0.112011 -0.087258 -0.010394 10.24823 7.44695 6.63965 -0.004587 -0.015654 0.034392 12.38507 7.75904 7.81949 -0.025177 0.024478 -0.013924 9.37356 9.53042 8.35044 -0.015317 -0.019211 -0.013788 10.79686 9.81556 9.17538 -0.012515 -0.069013 -0.061350 14.70814 11.33163 4.72740 0.189584 0.173161 -0.225447 13.89331 11.58923 6.13999 0.035952 0.092543 0.015491 19.31932 12.81493 8.42588 0.150717 0.050342 -0.006606 20.51905 12.45106 7.15878 0.078778 0.028725 0.021479 18.48161 12.49214 4.66057 -0.032721 0.038502 0.030348 16.66756 11.51596 8.61881 0.114797 -0.038438 0.132950 16.13292 10.78610 7.08989 -0.525482 -0.142819 0.055246 16.13299 12.57111 7.27118 0.038826 -0.259440 0.079902 17.87912 16.52739 6.89051 0.021728 -0.028686 0.002383 17.96588 15.63244 8.42691 0.014393 -0.007121 -0.028553 16.94122 15.03736 7.10643 0.050312 -0.012608 -0.003784 19.44079 15.03684 4.42364 0.000216 0.022270 -0.006643 20.77415 16.04905 7.56636 0.017512 0.083354 0.053019 19.46935 8.34633 5.11450 0.008315 -0.025218 -0.002640 20.30937 8.03673 7.39070 -0.002357 -0.063969 -0.019193 15.92306 5.78169 6.00694 0.015566 0.020001 -0.001493 16.93171 7.27784 4.31763 -0.016925 0.030711 -0.034114 15.90054 8.31291 8.54581 0.012344 -0.021147 -0.019114 16.51194 5.93960 8.60720 -0.018705 -0.072695 0.011955 18.26326 8.67168 9.95981 0.293880 1.044367 0.318163 18.87927 7.13424 9.93323 1.182611 -0.727183 0.336478 18.95684 5.38191 4.27249 -0.267705 -0.039966 0.198116 18.49913 4.38967 5.54983 -0.197245 0.394051 -0.289698 ----------------------------------------------------------------------------------- total drift: 0.027209 -0.014352 0.012421 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3127973494 eV energy without entropy= -383.3626882686 energy(sigma->0) = -383.32942766 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.494 0.013 2.179 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.500 0.013 2.186 5 0.673 1.516 0.017 2.207 6 0.671 1.501 0.017 2.189 7 0.667 0.962 0.336 1.965 8 0.673 0.960 0.319 1.952 9 0.679 0.962 0.266 1.907 10 0.682 0.988 0.237 1.907 11 0.679 0.981 0.235 1.894 12 0.668 0.975 0.345 1.988 13 0.672 0.957 0.316 1.945 14 0.673 0.965 0.275 1.914 15 0.679 0.983 0.238 1.900 16 0.679 0.969 0.226 1.874 17 1.243 2.950 0.010 4.204 18 1.236 2.972 0.005 4.214 19 1.242 2.952 0.010 4.204 20 1.245 2.945 0.010 4.200 21 1.243 2.951 0.010 4.205 22 1.234 2.979 0.004 4.218 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.011 4.200 25 0.974 2.199 0.006 3.179 26 0.964 2.230 0.014 3.208 27 0.975 2.219 0.015 3.209 28 0.974 2.193 0.006 3.174 29 0.961 2.260 0.015 3.236 30 0.964 2.224 0.013 3.202 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.160 0.004 0.000 0.165 50 0.162 0.004 0.000 0.166 51 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.163 0.002 0.000 0.165 56 0.163 0.002 0.000 0.165 57 0.161 0.002 0.000 0.163 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.162 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.168 0.004 0.000 0.172 70 0.170 0.005 0.000 0.175 71 0.159 0.004 0.000 0.163 72 0.158 0.004 0.000 0.162 -------------------------------------------------- tot 33.14 55.80 3.04 91.98 total amount of memory used by VASP MPI-rank0 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 692.198 User time (sec): 623.367 System time (sec): 68.832 Elapsed time (sec): 694.302 Maximum memory used (kb): 1305108. Average memory used (kb): N/A Minor page faults: 377885 Major page faults: 0 Voluntary context switches: 12585